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Please use this identifier to cite or link to this item: http://repository.iitr.ac.in/handle/123456789/14141
Title: Nature of spiral state and absence of electric polarisation in Sr-doped YBaCuFeO 5 revealed by first-principle study
Authors: Dey D.
Nandy S.
Maitra, Tulika
Yadav C.S.
Taraphder A.
Published in: Scientific Reports
Abstract: Experimental results on YBaCuFeO 5, in its incommensurate magnetic phase, appear to disagree on its ferroelectric response. Ambiguity exists on the nature of the spiral magnetic state too. Using first-principles density functional theory (DFT) calculations for the parent compound within LSDA + U + SO approximation, we reveal the nature of spiral state. The helical spiral is found to be more stable below the transition temperature as spins prefer to lie in ab plane. Dzyaloshinskii-Moriya (DM) interaction turns out to be negligibly small and the spin current mechanism is not valid in the helical spiral state, ruling out an electric polarisation from either. These results are in very good agreement with the recent, high quality, single-crystal data. We also investigate the magnetic transition in YBa 1-x Sr x CuFeO 5 for the entire range (0 ≤ x ≤ 1) of doping. The exchange interactions are estimated as a function of doping and a quantum Monte Carlo (QMC) calculation on an effective spin Hamiltonian shows that the paramagnetic to commensurate phase transition temperature increases with doping till x = 0.5 and decreases beyond. These observations are consistent with experimental findings. © 2018 The Author(s).
Citation: Scientific Reports (2018), 8(1): -
URI: https://doi.org/10.1038/s41598-018-20774-7
http://repository.iitr.ac.in/handle/123456789/14141
Issue Date: 2018
Publisher: Nature Publishing Group
ISSN: 20452322
Author Scopus IDs: 57189329600
56517753400
7004183343
35224304000
6602698909
Author Affiliations: Dey, D., Department of Physics, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India
Nandy, S., Department of Physics, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India
Maitra, T., Department of Physics, Indian Institute of Technology Roorkee, Roorkee, 247667, India
Yadav, C.S., School of Basic Sciences, Indian Institute of Technology Mandi, Himachal Pradesh, 175001, India
Taraphder, A., Department of Physics, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India, Centre for Theoretical Studies, Centre for Nanoscience and Nanotechnology, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India
Funding Details: DD acknowledges DST, India for INSPIRE research fellowship. SN acknowledges MHRD, India for research fellowship.
Corresponding Author: Dey, D.; Department of Physics, Indian Institute of Technology KharagpurIndia; email: dibyendu@phy.iitkgp.ernet.in
Appears in Collections:Journal Publications [PH]

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